5-[[5-(difluoromethoxy)-3-oxo-1H-isoindol-2-yl]methyl]-5-[2-(3,5-difluorophenyl)ethynyl]imidazolidine-2,4-dione;(5S)-5-[[5-(difluoromethoxy)-3-oxo-1H-isoindol-2-yl]methyl]-5-[2-(3,5-difluorophenyl)ethynyl]imidazolidine-2,4-dione;(5S)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(1,8-naphthyridin-3-yl)ethynyl]imidazolidine-2,4-dione;(5S)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(3-propan-2-ylphenyl)ethynyl]imidazolidine-2,4-dione;(5S)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-(2-quinolin-6-ylethynyl)imidazolidine-2,4-dione

C113H84F8N18O20 — CID 158154289

About 5-[[5-(difluoromethoxy)-3-oxo-1H-isoindol-2-yl]methyl]-5-[2-(3,5-difluorophenyl)ethynyl]imidazolidine-2,4-dione;(5S)-5-[[5-(difluoromethoxy)-3-oxo-1H-isoindol-2-yl]methyl]-5-[2-(3,5-difluorophenyl)ethynyl]imidazolidine-2,4-dione;(5S)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(1,8-naphthyridin-3-yl)ethynyl]imidazolidine-2,4-dione;(5S)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(3-propan-2-ylphenyl)ethynyl]imidazolidine-2,4-dione;(5S)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-(2-quinolin-6-ylethynyl)imidazolidine-2,4-dione

5-[[5-(difluoromethoxy)-3-oxo-1H-isoindol-2-yl]methyl]-5-[2-(3,5-difluorophenyl)ethynyl]imidazolidine-2,4-dione;(5S)-5-[[5-(difluoromethoxy)-3-oxo-1H-isoindol-2-yl]methyl]-5-[2-(3,5-difluorophenyl)ethynyl]imidazolidine-2,4-dione;(5S)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(1,8-naphthyridin-3-yl)ethynyl]imidazolidine-2,4-dione;(5S)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(3-propan-2-ylphenyl)ethynyl]imidazolidine-2,4-dione;(5S)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-(2-quinolin-6-ylethynyl)imidazolidine-2,4-dione (PubChem CID 158154289) has the molecular formula C113H84F8N18O20 and a molecular weight of 2166.00 g/mol. Its IUPAC name is 5-[[5-(difluoromethoxy)-3-oxo-1H-isoindol-2-yl]methyl]-5-[2-(3,5-difluorophenyl)ethynyl]imidazolidine-2,4-dione;(5S)-5-[[5-(difluoromethoxy)-3-oxo-1H-isoindol-2-yl]methyl]-5-[2-(3,5-difluorophenyl)ethynyl]imidazolidine-2,4-dione;(5S)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(1,8-naphthyridin-3-yl)ethynyl]imidazolidine-2,4-dione;(5S)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(3-propan-2-ylphenyl)ethynyl]imidazolidine-2,4-dione;(5S)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-(2-quinolin-6-ylethynyl)imidazolidine-2,4-dione.

Molecular Properties

• Compound Name: 5-[[5-(difluoromethoxy)-3-oxo-1H-isoindol-2-yl]methyl]-5-[2-(3,5-difluorophenyl)ethynyl]imidazolidine-2,4-dione;(5S)-5-[[5-(difluoromethoxy)-3-oxo-1H-isoindol-2-yl]methyl]-5-[2-(3,5-difluorophenyl)ethynyl]imidazolidine-2,4-dione;(5S)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(1,8-naphthyridin-3-yl)ethynyl]imidazolidine-2,4-dione;(5S)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(3-propan-2-ylphenyl)ethynyl]imidazolidine-2,4-dione;(5S)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-(2-quinolin-6-ylethynyl)imidazolidine-2,4-dione
• PubChem CID: 158154289
• Molecular Formula: C113H84F8N18O20
• Molecular Weight: 2166.00 g/mol
• Exact Mass: 2164.60
• IUPAC Name: 5-[[5-(difluoromethoxy)-3-oxo-1H-isoindol-2-yl]methyl]-5-[2-(3,5-difluorophenyl)ethynyl]imidazolidine-2,4-dione;(5S)-5-[[5-(difluoromethoxy)-3-oxo-1H-isoindol-2-yl]methyl]-5-[2-(3,5-difluorophenyl)ethynyl]imidazolidine-2,4-dione;(5S)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(1,8-naphthyridin-3-yl)ethynyl]imidazolidine-2,4-dione;(5S)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(3-propan-2-ylphenyl)ethynyl]imidazolidine-2,4-dione;(5S)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-(2-quinolin-6-ylethynyl)imidazolidine-2,4-dione
• SMILES: COc1ccc2c(c1)C(=O)N(C[C@]1(C#Cc3ccc4ncccc4c3)NC(=O)NC1=O)C2.COc1ccc2c(c1)C(=O)N(C[C@]1(C#Cc3cccc(C(C)C)c3)NC(=O)NC1=O)C2.COc1ccc2c(c1)C(=O)N(C[C@]1(C#Cc3cnc4ncccc4c3)NC(=O)NC1=O)C2.O=C1NC(=O)C(C#Cc2cc(F)cc(F)c2)(CN2Cc3ccc(OC(F)F)cc3C2=O)N1.O=C1NC(=O)[C@](C#Cc2cc(F)cc(F)c2)(CN2Cc3ccc(OC(F)F)cc3C2=O)N1
• InChI: InChI=1S/C24H18N4O4.C24H23N3O4.C23H17N5O4.2C21H13F4N3O4/c1-32-18-6-5-17-13-28(21(29)19(17)12-18)14-24(22(30)26-23(31)27-24)9-8-15-4-7-20-16(11-15)3-2-10-25-20;1-15(2)17-6-4-5-16(11-17)9-10-24(22(29)25-23(30)26-24)14-27-13-18-7-8-19(31-3)12-20(18)21(27)28;1-32-17-5-4-16-12-28(20(29)18(16)10-17)13-23(21(30)26-22(31)27-23)7-6-14-9-15-3-2-8-24-19(15)25-11-14;2*22-13-5-11(6-14(23)7-13)3-4-21(18(30)26-20(31)27-21)10-28-9-12-1-2-15(32-19(24)25)8-16(12)17(28)29/h2-7,10-12H,13-14H2,1H3,(H2,26,27,30,31);4-8,11-12,15H,13-14H2,1-3H3,(H2,25,26,29,30);2-5,8-11H,12-13H2,1H3,(H2,26,27,30,31);2*1-2,5-8,19H,9-10H2,(H2,26,27,30,31)/t2*24-;23-;21-;/m0000./s1
• InChIKey: FVMKCDQQBQKRLE-SGFVAYRRSA-N
• XLogP: 9.76
• TPSA: 477.37 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 23
• Rotatable Bonds: 18
• Heavy Atoms: 159
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2166.00
LogP ≤ 5	9.76
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[[5-(difluoromethoxy)-3-oxo-1H-isoindol-2-yl]methyl]-5-[2-(3,5-difluorophenyl)ethynyl]imidazolidine-2,4-dione;(5S)-5-[[5-(difluoromethoxy)-3-oxo-1H-isoindol-2-yl]methyl]-5-[2-(3,5-difluorophenyl)ethynyl]imidazolidine-2,4-dione;(5S)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(1,8-naphthyridin-3-yl)ethynyl]imidazolidine-2,4-dione;(5S)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(3-propan-2-ylphenyl)ethynyl]imidazolidine-2,4-dione;(5S)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-(2-quinolin-6-ylethynyl)imidazolidine-2,4-dione?

The IUPAC name of 5-[[5-(difluoromethoxy)-3-oxo-1H-isoindol-2-yl]methyl]-5-[2-(3,5-difluorophenyl)ethynyl]imidazolidine-2,4-dione;(5S)-5-[[5-(difluoromethoxy)-3-oxo-1H-isoindol-2-yl]methyl]-5-[2-(3,5-difluorophenyl)ethynyl]imidazolidine-2,4-dione;(5S)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(1,8-naphthyridin-3-yl)ethynyl]imidazolidine-2,4-dione;(5S)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(3-propan-2-ylphenyl)ethynyl]imidazolidine-2,4-dione;(5S)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-(2-quinolin-6-ylethynyl)imidazolidine-2,4-dione (CID 158154289) is 5-[[5-(difluoromethoxy)-3-oxo-1H-isoindol-2-yl]methyl]-5-[2-(3,5-difluorophenyl)ethynyl]imidazolidine-2,4-dione;(5S)-5-[[5-(difluoromethoxy)-3-oxo-1H-isoindol-2-yl]methyl]-5-[2-(3,5-difluorophenyl)ethynyl]imidazolidine-2,4-dione;(5S)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(1,8-naphthyridin-3-yl)ethynyl]imidazolidine-2,4-dione;(5S)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(3-propan-2-ylphenyl)ethynyl]imidazolidine-2,4-dione;(5S)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-(2-quinolin-6-ylethynyl)imidazolidine-2,4-dione.

What is the SMILES notation for 5-[[5-(difluoromethoxy)-3-oxo-1H-isoindol-2-yl]methyl]-5-[2-(3,5-difluorophenyl)ethynyl]imidazolidine-2,4-dione;(5S)-5-[[5-(difluoromethoxy)-3-oxo-1H-isoindol-2-yl]methyl]-5-[2-(3,5-difluorophenyl)ethynyl]imidazolidine-2,4-dione;(5S)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(1,8-naphthyridin-3-yl)ethynyl]imidazolidine-2,4-dione;(5S)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(3-propan-2-ylphenyl)ethynyl]imidazolidine-2,4-dione;(5S)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-(2-quinolin-6-ylethynyl)imidazolidine-2,4-dione?

The canonical SMILES for 5-[[5-(difluoromethoxy)-3-oxo-1H-isoindol-2-yl]methyl]-5-[2-(3,5-difluorophenyl)ethynyl]imidazolidine-2,4-dione;(5S)-5-[[5-(difluoromethoxy)-3-oxo-1H-isoindol-2-yl]methyl]-5-[2-(3,5-difluorophenyl)ethynyl]imidazolidine-2,4-dione;(5S)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(1,8-naphthyridin-3-yl)ethynyl]imidazolidine-2,4-dione;(5S)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(3-propan-2-ylphenyl)ethynyl]imidazolidine-2,4-dione;(5S)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-(2-quinolin-6-ylethynyl)imidazolidine-2,4-dione is COc1ccc2c(c1)C(=O)N(C[C@]1(C#Cc3ccc4ncccc4c3)NC(=O)NC1=O)C2.COc1ccc2c(c1)C(=O)N(C[C@]1(C#Cc3cccc(C(C)C)c3)NC(=O)NC1=O)C2.COc1ccc2c(c1)C(=O)N(C[C@]1(C#Cc3cnc4ncccc4c3)NC(=O)NC1=O)C2.O=C1NC(=O)C(C#Cc2cc(F)cc(F)c2)(CN2Cc3ccc(OC(F)F)cc3C2=O)N1.O=C1NC(=O)[C@](C#Cc2cc(F)cc(F)c2)(CN2Cc3ccc(OC(F)F)cc3C2=O)N1.

What is the InChIKey of 5-[[5-(difluoromethoxy)-3-oxo-1H-isoindol-2-yl]methyl]-5-[2-(3,5-difluorophenyl)ethynyl]imidazolidine-2,4-dione;(5S)-5-[[5-(difluoromethoxy)-3-oxo-1H-isoindol-2-yl]methyl]-5-[2-(3,5-difluorophenyl)ethynyl]imidazolidine-2,4-dione;(5S)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(1,8-naphthyridin-3-yl)ethynyl]imidazolidine-2,4-dione;(5S)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(3-propan-2-ylphenyl)ethynyl]imidazolidine-2,4-dione;(5S)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-(2-quinolin-6-ylethynyl)imidazolidine-2,4-dione?

The InChIKey is FVMKCDQQBQKRLE-SGFVAYRRSA-N. The full InChI is InChI=1S/C24H18N4O4.C24H23N3O4.C23H17N5O4.2C21H13F4N3O4/c1-32-18-6-5-17-13-28(21(29)19(17)12-18)14-24(22(30)26-23(31)27-24)9-8-15-4-7-20-16(11-15)3-2-10-25-20;1-15(2)17-6-4-5-16(11-17)9-10-24(22(29)25-23(30)26-24)14-27-13-18-7-8-19(31-3)12-20(18)21(27)28;1-32-17-5-4-16-12-28(20(29)18(16)10-17)13-23(21(30)26-22(31)27-23)7-6-14-9-15-3-2-8-24-19(15)25-11-14;2*22-13-5-11(6-14(23)7-13)3-4-21(18(30)26-20(31)27-21)10-28-9-12-1-2-15(32-19(24)25)8-16(12)17(28)29/h2-7,10-12H,13-14H2,1H3,(H2,26,27,30,31);4-8,11-12,15H,13-14H2,1-3H3,(H2,25,26,29,30);2-5,8-11H,12-13H2,1H3,(H2,26,27,30,31);2*1-2,5-8,19H,9-10H2,(H2,26,27,30,31)/t2*24-;23-;21-;/m0000./s1.

What are the key properties of 5-[[5-(difluoromethoxy)-3-oxo-1H-isoindol-2-yl]methyl]-5-[2-(3,5-difluorophenyl)ethynyl]imidazolidine-2,4-dione;(5S)-5-[[5-(difluoromethoxy)-3-oxo-1H-isoindol-2-yl]methyl]-5-[2-(3,5-difluorophenyl)ethynyl]imidazolidine-2,4-dione;(5S)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(1,8-naphthyridin-3-yl)ethynyl]imidazolidine-2,4-dione;(5S)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(3-propan-2-ylphenyl)ethynyl]imidazolidine-2,4-dione;(5S)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-(2-quinolin-6-ylethynyl)imidazolidine-2,4-dione?

5-[[5-(difluoromethoxy)-3-oxo-1H-isoindol-2-yl]methyl]-5-[2-(3,5-difluorophenyl)ethynyl]imidazolidine-2,4-dione;(5S)-5-[[5-(difluoromethoxy)-3-oxo-1H-isoindol-2-yl]methyl]-5-[2-(3,5-difluorophenyl)ethynyl]imidazolidine-2,4-dione;(5S)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(1,8-naphthyridin-3-yl)ethynyl]imidazolidine-2,4-dione;(5S)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(3-propan-2-ylphenyl)ethynyl]imidazolidine-2,4-dione;(5S)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-(2-quinolin-6-ylethynyl)imidazolidine-2,4-dione has a molecular weight of 2166.00 g/mol, XLogP of 9.76, 18 rotatable bonds, 10 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[5-(difluoromethoxy)-3-oxo-1H-isoindol-2-yl]methyl]-5-[2-(3,5-difluorophenyl)ethynyl]imidazolidine-2,4-dione;(5S)-5-[[5-(difluoromethoxy)-3-oxo-1H-isoindol-2-yl]methyl]-5-[2-(3,5-difluorophenyl)ethynyl]imidazolidine-2,4-dione;(5S)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(1,8-naphthyridin-3-yl)ethynyl]imidazolidine-2,4-dione;(5S)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(3-propan-2-ylphenyl)ethynyl]imidazolidine-2,4-dione;(5S)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-(2-quinolin-6-ylethynyl)imidazolidine-2,4-dione is sourced from PubChem (CID 158154289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).